Molpro 2020.1.2 (intel)
Webpagehttps://www.molpro.net/Version2020.1.2

Build Environment
GCC 6.3.1 (devtoolset-6)
Intel Compiler 19.1.2 (parallel studio 2020 update 2)Intel MPI 2018.0.4 (parallel studio 2018 update 4)Intel MKL 2020.0.2 (parallel studio 2020 update 2)
Global Arrays Toolkit 5.7.2

Files Required
Molpro_release.tar.gz (downloaded source code was archived with tar and gzip)
ga-5.7.2.tar.gz
work.patch (/local/apl/lx/molpro2020.1.2/patches/work.patch; to change default working directory)
binput.patch (/local/apl/lx/molpro2020.1.2/patches/binput.patch; for huge CI calculations)
token

Build Procedure#!/bin/sh
GA_VERSION=5.7.2
MOLPRO_VERSION=2020.1.2
MOLPRO_DIRNAME=Molpro_release
PARALLEL=12
BASEDIR=/home/users/${USER}/Software/Molpro/2020.1.2
MOLPRO_TARBALL=${BASEDIR}/${MOLPRO_DIRNAME}.tar.gz
PATCH0=${BASEDIR}/work.patch
PATCH1=${BASEDIR}/binput.patch
TOKEN=${BASEDIR}/token
WORKDIR=/work/users/${USER}GA_INSTALLDIR=${WORKDIR}/ga-temporary
INSTALLDIR=/local/apl/lx/molpro${MOLPRO_VERSION}-intel#-----------------------------------------umask 0022
ulimit -s unlimited
export LANG=
export LC_ALL=C
export OMP_NUM_THREADS=1
cd $WORKDIR
if [ -d ga-${GA_VERSION} ]; then
mv ga-${GA_VERSION} ga_tmp
rm -rf ga_tmp &fi
if [ -d ga-temporary ]; then
mv ga-temporary ga_tmp_tmp
rm -rf ga_tmp_tmp &fi
if [ -d ${MOLPRO_DIRNAME} ]; thenmv ${MOLPRO_DIRNAME} molpro_tmp
rm -rf molpro_tmp &fimodule purgemodule load scl/devtoolset-6
module load intel/19.1.2
module load mpi/intelmpi/2018.4.274
module load mkl/2020.0.2#tar zxf /home/users/${USER}/Software/GlobalArrays/${GA_VERSION}/ga-${GA_VERSION}.tar.gz
unzip /home/users/${USER}/Software/GlobalArrays/${GA_VERSION}/ga-${GA_VERSION}.zip
cd ga-${GA_VERSION}
export CFLAGS="-pc80"
export FFLAGS="-pc80"
export FCFLAGS="-pc80"
export CXXFLAGS="-pc80"
export F77=mpiifort
export F90=mpiifort
export FC=mpiifort
export CC=mpiicc
export CXX=mpiicpc
export MPIF77=mpiifort
export MPICC=mpiicc
export MPICXX=mpiicpc
export GA_FOPT="-O3 -ip -w -xHost"
export GA_COPT="-O3 -ip -w -xHost"
export GA_CXXOPT="-O3 -ip -w -xHost"# --with-ofi failed...
./autogen.sh./configure --with-blas8 \--enable-i8 \--prefix=${GA_INSTALLDIR}
make -j ${PARALLEL}
make checkmake install
cp config.log ${GA_INSTALLDIR}
cd ../
tar zxf ${MOLPRO_TARBALL}
cd ${MOLPRO_DIRNAME}
patch -p0 < ${PATCH0}
patch -p0 < ${PATCH1}
export PATH="${GA_INSTALLDIR}/bin:$PATH" # where ga-config exists
CPPFLAGS="-I${GA_INSTALLDIR}/include" \LDFLAGS="-L${GA_INSTALLDIR}/lib" \./configure --prefix=${INSTALLDIR} \--enable-integer8 \--enable-slater
LD_LIBRARY_PATH_ESC=`echo $LD_LIBRARY_PATH | sed -e 's/\//\\\\\//g'`sed -i -e "s/^VERBOSE.*$/VERBOSE=/" \-e "s/^LD_ENV=.*$/LD_ENV=$LD_LIBRARY_PATH_ESC/" CONFIG
unset LD_LIBRARY_PATH_ESC
make -j ${PARALLEL}
cp $TOKEN lib/.token
make tuning

## manually modify tuning parameters!
#sed -i -e "s/tuning-mindgm.*/tuning-mindgm 0001/" \#-e "s/tuning-mindgc.*/tuning-mindgc 0001/" \#-e "s/tuning-mindgr.*/tuning-mindgr 0001/" \#-e "s/tuning-mindgl.*/tuning-mindgl 0001/" \#-e "s/tuning-mindgv.*/tuning-mindgv 0001/" lib/tuning.rc

MOLPRO_OPTIONS=-n2 make quicktest
MOLPRO_OPTIONS=-n2 make test
# failed tests# loc_eom3.test and PNO-[RU]CCSD tests#make install#install -m 644 lib/.token ${INSTALLDIR}/molpro*/lib

Installation of the binary and token were done manually.

Tests
All the GA tests were passed.
All of PNO-LCCSD tests failed.
(h2odim_pnolmp2.test, h2o_rhfpr.test, h2odim_pnolccsdtf12.test, h2o_pnormp2f12.test, auh_cabs.test,
c2h4_pnoccd.test, ch3oh_srmp2.test, embed_pno-lccsd-in-dft.test, form_pnoccsd.test,
gly1_pnolmp2f12_xyz.test, gly1_pnolmp2f12_zmat.test, gly2_pnof12.test, gly2_pnolccd.test,
gly2_pnolccsd.test, gly2_pnolmp2.test, gly2_pnolmp2_2.test, gly2_pnolmp2f12.test, gly2_pnorccsd.test,
gly2_pnotriples.test, gly2_pnotriples_disk.test, h2o_pno_litf.test, h2o_pnolccsdf12.test, h2o_pnormp2f12.test,
h2o_pnotriples.test, h2o_rhfpr.test, h2odim_mltp.test, h2odim_pno_singdom.test, h2odim_pnolccsd.test,
h2odim_pnolccsd_f12.test, h2odim_pnolccsd_proj.test, h2odim_pnolccsdf12.test, h2odim_pnolccsdtf12.test,
h2odim_pnolmp2.test, h2odim_pnolmp2_2.test, h2odim_pnolmp2_3.test, h2odim_pnolmp2f12.test,
h2odim_pnorccsd.test, h2odim_pnormp2.test, ldfhf.test, ldfhf2.test)

Notes
PNO-LCCSD would not work in Intel version.
GCC version showed a better performance than Intel version on DFT and MRCI benchmark tests.
Intel MPI from parallel studio 2020 update 2 did not work well.